sodium butane-1-sulfonate

• ChemBase ID: 104155
• Molecular Formular: C4H9NaO3S
• Molecular Mass: 160.16723
• Monoisotopic Mass: 160.01700943
• SMILES: [Na+].CCCCS(=O)(=O)[O-]
• Canonical SMILES: CCCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C4H10O3S.Na/c1-2-3-4-8(5,6)7;/h2-4H2,1H3,(H,5,6,7);/q;+1/p-1
• InChIKey: XQCHMGAOAWZUPI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium butane-1-sulfonate
• IUPAC Traditional name: sodium 1-butanesulfonate; potassium butane-1-sulfonate
• Synonyms: Sodium butane-1-sulfonate; Sodium 1-butanesulfonate; 1-Butanesulfonic acid sodium salt; 1-BUTANESULFONIC ACID; 1-BUTANESULFONIC ACID SODIUM SALT, HPLC GRADE; 1-丁烷磺酸 钠盐; 1-丁烷磺酸钠; 正丁烷磺酸钠

Database IDs

• CAS Number: 2386-54-1
• EC Number: 219-201-1
• MDL Number: MFCD00007540
• Beilstein Number: 3716662
• PubChem SID: 24853248; 24891624; 24851420; 162091554
• PubChem CID: 4096517

CALCULATED PROPERTIES

• Acid pKa: -0.8749581
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8606408
• LogD (pH = 7.4): -1.8606836
• Log P: 0.51571465
• Molar Refractivity: 29.4072 cm^3
• Polarizability: 12.699736 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear to slightly hazy
• Melting Point: > 300°C; >300 °C(lit.); >300°C
• Absorption Wavelength: λ: 210 nm Amax: 0.1; λ: 220 nm Amax: 0.06; λ: 230 nm Amax: 0.04; λ: 260 nm Amax: 0.02; λ: 500 nm Amax: 0.02

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (T); ≥99.0% (T); 98%; 99%
• Grade: for ion pair chromatography; HPLC; puriss.
• Suitability: corresponds to standard for filter test; corresponds to standard for RP gradient test
• Description: anionic
• λ: 10 % in H2O
• Linear Formula: CH3(CH2)3SO3Na

DETAILS

MP Biomedicals - 02154907

Sodium Salt Ion-associating reagent for HPLC,1 including analyses of peptides and proteins.2

Sigma Aldrich - B2013

Application
Ion-associating reagent for HPLC,1 including analyses of peptides and proteins.2

Sigma Aldrich - 221511

Packaging
25 g in poly bottle

REFERENCES

• Bidlingmeyer, B.A., et al., Adv. Chromatogr. (Houston), 14: 435, (1979)
• Hancock, W.S., et al., J. Chromato